CID 213458

26369-04-0

Structural Information

Molecular Formula
C29H29F3N2O
SMILES
C1CN(CCC1(C2=CC(=CC=C2)C(F)(F)F)O)CCCN3C4=CC=CC=C4C=CC5=CC=CC=C53
InChI
InChI=1S/C29H29F3N2O/c30-29(31,32)25-10-5-9-24(21-25)28(35)15-19-33(20-16-28)17-6-18-34-26-11-3-1-7-22(26)13-14-23-8-2-4-12-27(23)34/h1-5,7-14,21,35H,6,15-20H2
InChIKey
KTJUZBCTJZJUBN-UHFFFAOYSA-N
Compound name
1-(3-benzo[b][1]benzazepin-11-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.2232 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.23048 218.9
[M+Na]+ 501.21242 224.4
[M-H]- 477.21592 222.3
[M+NH4]+ 496.25702 226.1
[M+K]+ 517.18636 218.9
[M+H-H2O]+ 461.22046 205.1
[M+HCOO]- 523.22140 225.7
[M+CH3COO]- 537.23705 223.6
[M+Na-2H]- 499.19787 220.2
[M]+ 478.22265 209.7
[M]- 478.22375 209.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.